(3R,4R)-3,4-dimethyl-1-{2-[(4-methylphenyl)methyl]benzoyl}pyrrolidin-3-ol

• ChemBase编号: 448729
• 分子式: C21H25NO2
• 平均质量: 323.4287
• 单一同位素质量: 323.18852905
• SMILES: N1(C(=O)c2c(Cc3ccc(cc3)C)cccc2)C[C@@]([C@@H](C1)C)(O)C
• Canonical SMILES: Cc1ccc(cc1)Cc1ccccc1C(=O)N1C[C@H]([C@@](C1)(C)O)C
• InChI: InChI=1S/C21H25NO2/c1-15-8-10-17(11-9-15)12-18-6-4-5-7-19(18)20(23)22-13-16(2)21(3,24)14-22/h4-11,16,24H,12-14H2,1-3H3/t16-,21+/m1/s1
• InChIKey: WYOZXKHXJAOLOJ-IERDGZPVSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3,4-dimethyl-1-{2-[(4-methylphenyl)methyl]benzoyl}pyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-3,4-dimethyl-1-{2-[(4-methylphenyl)methyl]benzoyl}pyrrolidin-3-ol
• 别名: (3R*,4R*)-3,4-dimethyl-1-[2-(4-methylbenzyl)benzoyl]pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.368808
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.8944535
• LogD (pH = 7.4): 3.8944538
• Log P: 3.8944538
• 摩尔折射率: 97.6217 cm^3
• 极化性: 37.230774 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.79
• LOG S: -3.94
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 3